(1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol

C21H32O4 — CID 87308455

IUPAC(1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\C[C@@H](O)C[C@]2(C)[C@@H]([C@H](O)CO)CC[C@@H]12
InChIInChI=1S/C21H32O4/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-21(2)18(15)7-8-19(21)20(25)12-22/h4-5,16-20,22-25H,1,3,6-12H2,2H3/b14-4-,15-5+/t16-,17+,18-,19+,20+,21-/m0/s1
InChIKeyUHXIRAFHYRMIOV-SBXHVXAOSA-N
MW348.48 g/mol
LogP2.48
Rot. Bonds3

About (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol

(1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol (PubChem CID 87308455) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol
PubChem CID87308455
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\C[C@@H](O)C[C@]2(C)[C@@H]([C@H](O)CO)CC[C@@H]12
InChIInChI=1S/C21H32O4/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-21(2)18(15)7-8-19(21)20(25)12-22/h4-5,16-20,22-25H,1,3,6-12H2,2H3/b14-4-,15-5+/t16-,17+,18-,19+,20+,21-/m0/s1
InChIKeyUHXIRAFHYRMIOV-SBXHVXAOSA-N
XLogP2.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol with MolForge

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Related Compounds

(3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol
CID 123295497
(1S,3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexan-1-ol
CID 142026083
(1R,3aS,4E,6S,7aS)-1-[(1S)-1-hydroxyethyl]-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroindene-1,6-diol
CID 88994828
(1R,3aS,4E,6R,7aS)-1-[(1R)-1-hydroxyethyl]-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroindene-1,6-diol
CID 88995019
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6441773
(3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol
CID 10055142
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S,5S)-3-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6443542
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)heptane-2,3-diol
CID 162641827
(6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
CID 6439689
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 5283748
(3R,6R)-6-[(3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 10341875
(6R)-6-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 71308137

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol (CID 87308455) is (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol is C=C1CC[C@H](O)C/C1=C/C=C1\C[C@@H](O)C[C@]2(C)[C@@H]([C@H](O)CO)CC[C@@H]12.
What is the InChIKey of (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol?
The InChIKey is UHXIRAFHYRMIOV-SBXHVXAOSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-21(2)18(15)7-8-19(21)20(25)12-22/h4-5,16-20,22-25H,1,3,6-12H2,2H3/b14-4-,15-5+/t16-,17+,18-,19+,20+,21-/m0/s1.
What are the key properties of (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol?
(1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol has a molecular weight of 348.48 g/mol, XLogP of 2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol is sourced from PubChem (CID 87308455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).